1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone

C21H24FN3O — CID 72882321

IUPAC1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H24FN3O/c22-19-6-3-16(4-7-19)12-24-13-18-5-8-20(15-24)25(14-18)21(26)10-17-2-1-9-23-11-17/h1-4,6-7,9,11,18,20H,5,8,10,12-15H2/t18-,20+/m0/s1
InChIKeyGKDRYOODMVTLSM-AZUAARDMSA-N
MW353.44 g/mol
LogP2.89
Rot. Bonds4

About 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone

1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone (PubChem CID 72882321) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
PubChem CID72882321
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H24FN3O/c22-19-6-3-16(4-7-19)12-24-13-18-5-8-20(15-24)25(14-18)21(26)10-17-2-1-9-23-11-17/h1-4,6-7,9,11,18,20H,5,8,10,12-15H2/t18-,20+/m0/s1
InChIKeyGKDRYOODMVTLSM-AZUAARDMSA-N
XLogP2.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72939006
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 72927087
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione
CID 72837379
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70777376
(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70766561
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone
CID 72883513
1-[3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 156603609
3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72883751
[3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156604793
(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 156605061
2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72919617

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone (CID 72882321) is 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone?
The InChIKey is GKDRYOODMVTLSM-AZUAARDMSA-N. The full InChI is InChI=1S/C21H24FN3O/c22-19-6-3-16(4-7-19)12-24-13-18-5-8-20(15-24)25(14-18)21(26)10-17-2-1-9-23-11-17/h1-4,6-7,9,11,18,20H,5,8,10,12-15H2/t18-,20+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone?
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone has a molecular weight of 353.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 72882321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).